N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 683291
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1oncc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-19-18(13-22-27-19)20(26)21-12-15-11-17-14-24(9-6-10-25(17)23-15)16-7-4-3-5-8-16/h11,13,16H,2-10,12,14H2,1H3,(H,21,26)
• InChIKey: VTJNKVOAXUJWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-ethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6697307
• LogD (pH = 7.4): 1.1035041
• Log P: 1.9170996
• Molar Refractivity: 116.4734 cm^3
• Polarizability: 39.418304 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.61
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5